[关键词]
[摘要]
目的 基于超分子“印迹模板”的分布特征划分鱼腥草注射剂指纹图谱成分簇，进行谱热学研究探讨鱼腥草注射剂中形成超分子结构的可疑成分。方法 采用气相色谱-质谱（GC-MS）法建立11批次鱼腥草注射剂的指纹图谱，采用匹配频数法和段带总量统计矩法划分“印迹模板”成分簇并构建新指纹图谱；采用等温微量热滴定仪测定11批次鱼腥草注射剂中挥发油成分相互滴定的放热量；根据超分子“印迹模板”作用放热的叠加性原理，进行总峰面积与鱼腥草注射剂自放热量的线性回归，建立谱热学方程并分析成分簇贡献率，根据关键成分簇信息筛选关键成分结构。结果 11批次鱼腥草挥发油GC-MS指纹图谱可被划分为26个“印迹模板”成分簇，总峰面积与热量线性回归后保留10个相关性大的变量：V2、V10、V15、V17、V19、V20、V21、V22、V23、V26，其回归系数分别为-1.12×10-4、5.93×10-6、7.58×10-5、9.32×10-4、-1.14×10-5、4.97×10-4、5.26×10-5、-1.16×10-4、-5.66×10-5、-2.08×10-5，常数为24.199，r＝0.958。筛选得到17个形成超分子结构的可疑成分，分别为樟烯、β-月桂烯、4-甲基-3-(1-甲基乙叉基)-环己烯、3-(4-甲基-3-戊烯基)-呋喃等。结论 以超分子“印迹模板”为理论指导，运用匹配频数法对鱼腥草注射剂挥发油进行成分簇划分；利用线性回归得到了各个成分簇对放热值的贡献度及排序，得到形成超分子结构的关键成分，为后续对鱼腥草注射剂（类）致敏研究提供方向。
[Key word]
[Abstract]
Objective Based on the distribution characteristics of supramolecular “imprinting template”, the fingerprint component clusters of Houttuynia cordata Injection (HCI, 鱼腥草注射剂) were divided, and the suspicious components forming supramolecular structure in HCI were discussed by spectral thermal study. Methods The fingerprints of 11 batches of HCI were established by GC-MS method. The “imprinting template” component clusters were divided by matching frequency method and segment total statistical moment method, and a new fingerprint was constructed. The heat release of mutual titration of volatile oil components in 11 batches of HCI was determined by isothermal microcalorimetry. According to the principle of superposition of the exothermic effect of supramolecular “imprinted template”, the linear regression of the total peak area and the self-exothermic heat of HCI was carried out. The spectral thermal equation was established and the contribution rate of component clusters was analyzed. The key component structure was screened according to the key component cluster information. Results The GC-MS fingerprints of 11 batches of H. cordata volatile oil could be divided into 26 “imprinting template” component clusters, and 10 variables with high correlation were retained after linear regression of total peak area and heat: V2, V10, V15, V17, V19, V20, V21, V22, V23, V26. The regression coefficients of the 1—12 “imprinting templates” clusters were -1.12 × 10-4, 5.93 × 10-6, 7.58 × 10-5, 9.32 × 10-4, -1.14 × 10-5, 4.97 × 10-4, 5.26 × 10-5, -1.16 × 10-4, -5.66 × 10-5, -2.08 × 10-5, respectively. A total of 17 suspicious components forming supramolecular structure were screened, which were camphene, β-myrcene, 4-methyl-3-(1-methylethylidene)-cyclohexene, 3-(4-methyl-3-pentenyl)-furan, etc. Conclusion Based on the theory of supramolecular “imprinting template”, the matching frequency method was used to classify the volatile oil of HCI. The contribution and ranking of each component cluster to the exothermic value were obtained by linear regression, and the key components forming the supramolecular structure were obtained, which provided a direction for the subsequent research on the sensitization of HCI (class).
[中图分类号]
R283.6
[基金项目]
国家自然科学基金资助项目（81874507）；湖南省科技创新重点研发项目（2022SK2014）；湖南中医药大学研究生创新项目（2022CX83）
